(4-hydroxy-4-methylpentyl) 4-methoxybenzoate

C14H20O4 — CID 102099474

IUPAC(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCC(C)(C)O)cc1
InChIInChI=1S/C14H20O4/c1-14(2,16)9-4-10-18-13(15)11-5-7-12(17-3)8-6-11/h5-8,16H,4,9-10H2,1-3H3
InChIKeyLPCFODPLUQBLFJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds6

About (4-hydroxy-4-methylpentyl) 4-methoxybenzoate

(4-hydroxy-4-methylpentyl) 4-methoxybenzoate (PubChem CID 102099474) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4-hydroxy-4-methylpentyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
PubChem CID102099474
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCC(C)(C)O)cc1
InChIInChI=1S/C14H20O4/c1-14(2,16)9-4-10-18-13(15)11-5-7-12(17-3)8-6-11/h5-8,16H,4,9-10H2,1-3H3
InChIKeyLPCFODPLUQBLFJ-UHFFFAOYSA-N
XLogP2.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
5-bromopentyl 4-methoxybenzoate
CID 164687331
icosyl 4-methoxybenzoate
CID 71438594
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
3-azidopropyl 4-methoxybenzoate
CID 11447680
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
4,4-dimethylpentyl benzoate
CID 138733970
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
hex-3-ynyl 4-methoxybenzoate
CID 122365830
[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
CID 156506648

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylpentyl) 4-methoxybenzoate?
The IUPAC name of (4-hydroxy-4-methylpentyl) 4-methoxybenzoate (CID 102099474) is (4-hydroxy-4-methylpentyl) 4-methoxybenzoate.
What is the SMILES notation for (4-hydroxy-4-methylpentyl) 4-methoxybenzoate?
The canonical SMILES for (4-hydroxy-4-methylpentyl) 4-methoxybenzoate is COc1ccc(C(=O)OCCCC(C)(C)O)cc1.
What is the InChIKey of (4-hydroxy-4-methylpentyl) 4-methoxybenzoate?
The InChIKey is LPCFODPLUQBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,16)9-4-10-18-13(15)11-5-7-12(17-3)8-6-11/h5-8,16H,4,9-10H2,1-3H3.
What are the key properties of (4-hydroxy-4-methylpentyl) 4-methoxybenzoate?
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylpentyl) 4-methoxybenzoate is sourced from PubChem (CID 102099474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).